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Density functional theory study of the adsorption of oxygen atoms on gold (111), (100) and (211) surfaces

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Volume
605
Identifiers
DOI: 10.1016/j.susc.2011.04.025
Keywords
  • Density Functional Theory
  • Adsorption
  • Gold
  • Oxygen Atom
Disciplines
  • Computer Science

Abstract

Abstract The interaction of an oxygen atom with various gold surfaces was examined computationally using density functional theory. The relative binding energies for a range of possible adatom locations on each surface were obtained. The results demonstrated the relative importance of low-coordinated gold atoms to bind oxygen for a particular surface and a preference for three-fold adatom coordination over the two-fold and single-coordination sites. Pseudo-potential energy curves were obtained by following the calculated energy as a function of surface position. These general results provide a reference for the interaction of oxygen atoms with gold nanoparticles that may project faces similar to the surfaces studied here.

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